18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene

C46H28N2O — CID 153452878

IUPAC18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene
SMILESc1cc(-c2cccc3c2oc2ccccc23)cc(N2c3ccccc3-c3c(ccc4ccccc34)-n3c2cc2ccc4ccccc4c23)c1
InChIInChI=1S/C46H28N2O/c1-3-15-34-29(11-1)25-26-41-44(34)39-18-5-7-21-40(39)47(43-28-32-24-23-30-12-2-4-16-35(30)45(32)48(41)43)33-14-9-13-31(27-33)36-19-10-20-38-37-17-6-8-22-42(37)49-46(36)38/h1-28H
InChIKeyLDTBKADXEJWYOI-UHFFFAOYSA-N
MW624.74 g/mol
LogP12.95
Rot. Bonds2

About 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene

18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene (PubChem CID 153452878) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene.

Molecular Properties

Compound Name18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene
PubChem CID153452878
Molecular FormulaC46H28N2O
Molecular Weight624.74 g/mol
Exact Mass624.22
IUPAC Name18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene
SMILESc1cc(-c2cccc3c2oc2ccccc23)cc(N2c3ccccc3-c3c(ccc4ccccc34)-n3c2cc2ccc4ccccc4c23)c1
InChIInChI=1S/C46H28N2O/c1-3-15-34-29(11-1)25-26-41-44(34)39-18-5-7-21-40(39)47(43-28-32-24-23-30-12-2-4-16-35(30)45(32)48(41)43)33-14-9-13-31(27-33)36-19-10-20-38-37-17-6-8-22-42(37)49-46(36)38/h1-28H
InChIKeyLDTBKADXEJWYOI-UHFFFAOYSA-N
XLogP12.95
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene with MolForge

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Related Compounds

18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene;11-(3-dibenzofuran-4-ylphenyl)-2,11-diazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene;17-(3-dibenzofuran-2-ylphenyl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene;17-(3-dibenzofuran-4-ylphenyl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene
CID 158615364
14-(3-dibenzofuran-2-ylphenyl)-1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene
CID 142397112
14-(3-phenylphenyl)-1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene
CID 142397156
17-dibenzofuran-2-yl-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene;14-dibenzofuran-2-yl-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;11-(3-phenylphenyl)-2,11-diazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene;14-(3-phenylphenyl)-1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene
CID 161186597
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene
CID 134369887
11-(9-phenylcarbazol-2-yl)-2,11-diazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaene;14-(9-phenylcarbazol-2-yl)-1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene;17-(9-phenylcarbazol-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene;14-(9-phenylcarbazol-3-yl)-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 157134468
9-[3-[10-(3-dibenzofuran-4-ylphenyl)anthracen-9-yl]phenyl]carbazole;9,10-dinaphthalen-2-ylanthracene
CID 159084891
4-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536066
9-(2-anthracen-9-ylphenyl)-3-dibenzofuran-4-ylcarbazole
CID 87156910
11-[14-(3-dibenzofuran-4-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 122659783
22-(3-dibenzofuran-4-ylphenyl)-8-(5-quinolin-2-ylnaphthalen-1-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
CID 129300874
3-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
CID 58518663

Frequently Asked Questions

What is the IUPAC name of 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene?
The IUPAC name of 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene (CID 153452878) is 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene.
What is the SMILES notation for 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene?
The canonical SMILES for 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene is c1cc(-c2cccc3c2oc2ccccc23)cc(N2c3ccccc3-c3c(ccc4ccccc34)-n3c2cc2ccc4ccccc4c23)c1.
What is the InChIKey of 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene?
The InChIKey is LDTBKADXEJWYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-15-34-29(11-1)25-26-41-44(34)39-18-5-7-21-40(39)47(43-28-32-24-23-30-12-2-4-16-35(30)45(32)48(41)43)33-14-9-13-31(27-33)36-19-10-20-38-37-17-6-8-22-42(37)49-46(36)38/h1-28H.
What are the key properties of 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene?
18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene has a molecular weight of 624.74 g/mol, XLogP of 12.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-dibenzofuran-4-ylphenyl)-1,18-diazaheptacyclo[17.11.0.02,11.05,10.012,17.021,30.024,29]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene is sourced from PubChem (CID 153452878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).